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Compile Data Set for Download or QSAR

Found 11407 hits with Last Name = 'berg' and Initial = 't'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50162774
PNG
(ABT-199 | US11420968, Example ABT-199 | Venetoclax)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)N(=O)=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57|
Show InChI InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)
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<0.0100n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BCL2 (unknown origin) by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00242
BindingDB Entry DOI: 10.7270/Q2KD22HB
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50007522
PNG
(5-Bromo-N-(1-ethyl-pyrrolidin-2-ylmethyl)-2,3-dime...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1cc(Br)cc(OC)c1OC |r|
Show InChI InChI=1S/C16H23BrN2O3/c1-4-19-7-5-6-12(19)10-18-16(20)13-8-11(17)9-14(21-2)15(13)22-3/h8-9,12H,4-7,10H2,1-3H3,(H,18,20)/t12-/m0/s1
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0.0180n/an/an/an/an/an/an/an/a



Astra Research Centre AB

Curated by ChEMBL


Assay Description
Inhibition of [3H]raclopride binding to rat striatal dopamine receptor D2


J Med Chem 34: 948-55 (1991)


BindingDB Entry DOI: 10.7270/Q2GT5NS9
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50368060
PNG
(CHEMBL1907695)
Show SMILES CCCc1cc(OC)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O |r|
Show InChI InChI=1S/C19H30N2O4/c1-5-8-13-11-15(24-3)18(25-4)16(17(13)22)19(23)20-12-14-9-7-10-21(14)6-2/h11,14,22H,5-10,12H2,1-4H3,(H,20,23)/t14-/m0/s1
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0.0230n/an/an/an/an/an/an/an/a



Astra Research Centre AB

Curated by ChEMBL


Assay Description
Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D2


J Med Chem 33: 1155-63 (1990)


BindingDB Entry DOI: 10.7270/Q24X58DR
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50007508
PNG
((R) N-(1-Benzyl-pyrrolidin-2-ylmethyl)-5-bromo-2,3...)
Show SMILES COc1cc(Br)cc(C(=O)NC[C@H]2CCCN2Cc2ccccc2)c1OC
Show InChI InChI=1S/C21H25BrN2O3/c1-26-19-12-16(22)11-18(20(19)27-2)21(25)23-13-17-9-6-10-24(17)14-15-7-4-3-5-8-15/h3-5,7-8,11-12,17H,6,9-10,13-14H2,1-2H3,(H,23,25)/t17-/m1/s1
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0.0240n/an/an/an/an/an/an/an/a



Astra Research Centre AB

Curated by ChEMBL


Assay Description
Inhibition of [3H]raclopride binding to rat striatal dopamine receptor D2


J Med Chem 34: 948-55 (1991)


BindingDB Entry DOI: 10.7270/Q2GT5NS9
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50368067
PNG
(CHEMBL1907702)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(CC)cc(OC)c1OC |r|
Show InChI InChI=1S/C18H28N2O4/c1-5-12-10-14(23-3)17(24-4)15(16(12)21)18(22)19-11-13-8-7-9-20(13)6-2/h10,13,21H,5-9,11H2,1-4H3,(H,19,22)/t13-/m0/s1
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0.0330n/an/an/an/an/an/an/an/a



Astra Research Centre AB

Curated by ChEMBL


Assay Description
Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D2


J Med Chem 33: 1155-63 (1990)


BindingDB Entry DOI: 10.7270/Q24X58DR
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50256265
PNG
(CHEMBL4089486)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSCc3cc(CSC[C@H](NC1=O)C(O)=O)cc(CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N1CCC1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)c3 |r|
Show InChI InChI=1S/C74H104N20O19S3/c1-36(2)18-49-64(103)88-51(24-44-27-78-35-81-44)66(105)85-48(13-14-59(75)97)63(102)89-52(25-60(98)99)67(106)86-50(19-37(3)4)65(104)93-57(73(112)113)34-116-31-42-21-40-20-41(22-42)30-115-33-56(70(109)87-49)92-62(101)47(12-9-16-79-74(76)77)84-61(100)38(5)82-71(110)58-15-17-94(58)72(111)53(23-43-26-80-46-11-8-7-10-45(43)46)90-68(107)54(28-95)91-69(108)55(32-114-29-40)83-39(6)96/h7-8,10-11,20-22,26-27,35-38,47-58,80,95H,9,12-19,23-25,28-34H2,1-6H3,(H2,75,97)(H,78,81)(H,82,110)(H,83,96)(H,84,100)(H,85,105)(H,86,106)(H,87,109)(H,88,103)(H,89,102)(H,90,107)(H,91,108)(H,92,101)(H,93,104)(H,98,99)(H,112,113)(H4,76,77,79)/t38-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58?/m0/s1
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0.0600n/an/an/an/an/an/an/an/a



Bicycle Therapeutics Limited, Building 900, Babraham Research Campus , Cambridge CB22 3AT , U.K.

Curated by ChEMBL


Assay Description
Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma


J Med Chem 61: 2823-2836 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01625
BindingDB Entry DOI: 10.7270/Q2862JW6
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50007517
PNG
((S)-3-bromo-N-((1-ethylpyrrolidin-2-yl)methyl)-2-h...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc(OC)c1OC
Show InChI InChI=1S/C16H23BrN2O4/c1-4-19-7-5-6-10(19)9-18-16(21)13-14(20)11(17)8-12(22-2)15(13)23-3/h8,10,20H,4-7,9H2,1-3H3,(H,18,21)/t10-/m0/s1
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0.0640n/an/an/an/an/an/an/an/a



Astra Research Centre AB

Curated by ChEMBL


Assay Description
Inhibition of [3H]raclopride binding to rat striatal dopamine receptor D2


J Med Chem 34: 948-55 (1991)


BindingDB Entry DOI: 10.7270/Q2GT5NS9
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50007517
PNG
((S)-3-bromo-N-((1-ethylpyrrolidin-2-yl)methyl)-2-h...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc(OC)c1OC
Show InChI InChI=1S/C16H23BrN2O4/c1-4-19-7-5-6-10(19)9-18-16(21)13-14(20)11(17)8-12(22-2)15(13)23-3/h8,10,20H,4-7,9H2,1-3H3,(H,18,21)/t10-/m0/s1
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0.0640n/an/an/an/an/an/an/an/a



Astra Research Centre AB

Curated by ChEMBL


Assay Description
Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D2


J Med Chem 33: 1155-63 (1990)


BindingDB Entry DOI: 10.7270/Q24X58DR
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50256283
PNG
(CHEMBL4079711)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSCc3cc(CSC[C@H](NC1=O)C(=O)N[C@@H](C)C(O)=O)cc(CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)c3 |r|
Show InChI InChI=1S/C79H114N22O20S3/c1-38(2)20-52-68(110)94-54(26-47-29-84-37-87-47)70(112)91-51(16-17-62(81)103)67(109)95-55(27-63(104)105)71(113)92-53(21-39(3)4)69(111)100-58(73(115)89-42(7)78(120)121)34-122-31-43-22-44-24-45(23-43)33-124-36-60(74(116)93-52)99-66(108)50(14-10-18-85-79(82)83)90-65(107)41(6)88-76(118)61-15-11-19-101(61)77(119)56(25-46-28-86-49-13-9-8-12-48(46)49)96-72(114)57(30-102)97-75(117)59(35-123-32-44)98-64(106)40(5)80/h8-9,12-13,22-24,28-29,37-42,50-61,86,102H,10-11,14-21,25-27,30-36,80H2,1-7H3,(H2,81,103)(H,84,87)(H,88,118)(H,89,115)(H,90,107)(H,91,112)(H,92,113)(H,93,116)(H,94,110)(H,95,109)(H,96,114)(H,97,117)(H,98,106)(H,99,108)(H,100,111)(H,104,105)(H,120,121)(H4,82,83,85)/t40-,41-,42-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1
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0.0700n/an/an/an/an/an/an/an/a



Bicycle Therapeutics Limited, Building 900, Babraham Research Campus , Cambridge CB22 3AT , U.K.

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins followed by substrate additio...


J Med Chem 61: 2823-2836 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01625
BindingDB Entry DOI: 10.7270/Q2862JW6
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50546262
PNG
(CHEMBL4751195)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)CNc1ccc2oc(nc2c1)-c1ccc(cc1)N(C)C |r|
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0.0800n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of caspase-3 (unknown origin) using Ac-DEVD-AMCA as substrate incubated for 5 mins by Dixon plot analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00242
BindingDB Entry DOI: 10.7270/Q2KD22HB
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50368065
PNG
(CHEMBL1907692)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(OC)c1OC |r|
Show InChI InChI=1S/C16H23ClN2O4/c1-4-19-7-5-6-10(19)9-18-16(21)13-14(20)11(17)8-12(22-2)15(13)23-3/h8,10,20H,4-7,9H2,1-3H3,(H,18,21)/t10-/m0/s1
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0.0870n/an/an/an/an/an/an/an/a



Astra Research Centre AB

Curated by ChEMBL


Assay Description
Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D2


J Med Chem 33: 1155-63 (1990)


BindingDB Entry DOI: 10.7270/Q24X58DR
More data for this
Ligand-Target Pair
Hrh3 protein


(RAT)
BDBM22911
PNG
(2-(3H-imidazol-4-yl)ethylsulfanylmethanimidamide |...)
Show SMILES NC(=N)SCCc1cnc[nH]1
Show InChI InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)
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0.100n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by PDSP Ki Database




J Pharmacol Exp Ther 293: 771-8 (2000)


BindingDB Entry DOI: 10.7270/Q2348HX8
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50007518
PNG
((S)-3-chloro-5-ethyl-N-((1-ethylpyrrolidin-2-yl)me...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(CC)cc(Cl)c1OC
Show InChI InChI=1S/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/t12-/m0/s1
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0.120n/an/an/an/an/an/an/an/a



Astra Research Centre AB

Curated by ChEMBL


Assay Description
Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D2


J Med Chem 33: 1155-63 (1990)


BindingDB Entry DOI: 10.7270/Q24X58DR
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50256264
PNG
(CHEMBL4099333)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSCc3cc(CSC[C@H](NC1=O)C(O)=O)cc(CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N1CCC1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N2)c3 |r|
Show InChI InChI=1S/C75H106N20O19S3/c1-37(2)19-50-65(104)89-52(25-45-28-79-36-82-45)67(106)86-49(14-15-60(76)98)64(103)90-53(26-61(99)100)68(107)87-51(20-38(3)4)66(105)94-58(74(113)114)35-117-32-43-22-41-21-42(23-43)31-116-34-57(71(110)88-50)93-63(102)48(13-9-10-17-80-75(77)78)85-62(101)39(5)83-72(111)59-16-18-95(59)73(112)54(24-44-27-81-47-12-8-7-11-46(44)47)91-69(108)55(29-96)92-70(109)56(33-115-30-41)84-40(6)97/h7-8,11-12,21-23,27-28,36-39,48-59,81,96H,9-10,13-20,24-26,29-35H2,1-6H3,(H2,76,98)(H,79,82)(H,83,111)(H,84,97)(H,85,101)(H,86,106)(H,87,107)(H,88,110)(H,89,104)(H,90,103)(H,91,108)(H,92,109)(H,93,102)(H,94,105)(H,99,100)(H,113,114)(H4,77,78,80)/t39-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59?/m0/s1
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0.140n/an/an/an/an/an/an/an/a



Bicycle Therapeutics Limited, Building 900, Babraham Research Campus , Cambridge CB22 3AT , U.K.

Curated by ChEMBL


Assay Description
Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma


J Med Chem 61: 2823-2836 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01625
BindingDB Entry DOI: 10.7270/Q2862JW6
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50007509
PNG
(3,5-Dichloro-N-(1-ethyl-pyrrolidin-2-ylmethyl)-2,6...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(OC)c(Cl)cc(Cl)c1OC
Show InChI InChI=1S/C16H22Cl2N2O3/c1-4-20-7-5-6-10(20)9-19-16(21)13-14(22-2)11(17)8-12(18)15(13)23-3/h8,10H,4-7,9H2,1-3H3,(H,19,21)/t10-/m0/s1
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0.150n/an/an/an/an/an/an/an/a



Astra Research Centre AB

Curated by ChEMBL


Assay Description
Inhibition of [3H]raclopride binding to rat striatal dopamine receptor D2


J Med Chem 34: 948-55 (1991)


BindingDB Entry DOI: 10.7270/Q2GT5NS9
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50256277
PNG
(CHEMBL4093698)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSCc3cc(CSC[C@H](NC1=O)C(O)=O)cc(CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)c3 |r|
Show InChI InChI=1S/C75H106N20O19S3/c1-37(2)19-50-65(104)89-52(25-45-28-79-36-82-45)67(106)86-49(15-16-60(76)98)64(103)90-53(26-61(99)100)68(107)87-51(20-38(3)4)66(105)94-58(74(113)114)35-117-32-43-22-41-21-42(23-43)31-116-34-57(71(110)88-50)93-63(102)48(13-9-17-80-75(77)78)85-62(101)39(5)83-72(111)59-14-10-18-95(59)73(112)54(24-44-27-81-47-12-8-7-11-46(44)47)91-69(108)55(29-96)92-70(109)56(33-115-30-41)84-40(6)97/h7-8,11-12,21-23,27-28,36-39,48-59,81,96H,9-10,13-20,24-26,29-35H2,1-6H3,(H2,76,98)(H,79,82)(H,83,111)(H,84,97)(H,85,101)(H,86,106)(H,87,107)(H,88,110)(H,89,104)(H,90,103)(H,91,108)(H,92,109)(H,93,102)(H,94,105)(H,99,100)(H,113,114)(H4,77,78,80)/t39-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1
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0.150n/an/an/an/an/an/an/an/a



Bicycle Therapeutics Limited, Building 900, Babraham Research Campus , Cambridge CB22 3AT , U.K.

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins followed by substrate additio...


J Med Chem 61: 2823-2836 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01625
BindingDB Entry DOI: 10.7270/Q2862JW6
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50007510
PNG
((R) 3-Bromo-N-[1-(4-fluoro-benzyl)-pyrrolidin-2-yl...)
Show SMILES COc1cc(Br)c(O)c(C(=O)NC[C@H]2CCCN2Cc2ccc(F)cc2)c1OC
Show InChI InChI=1S/C21H24BrFN2O4/c1-28-17-10-16(22)19(26)18(20(17)29-2)21(27)24-11-15-4-3-9-25(15)12-13-5-7-14(23)8-6-13/h5-8,10,15,26H,3-4,9,11-12H2,1-2H3,(H,24,27)/t15-/m1/s1
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0.190n/an/an/an/an/an/an/an/a



Astra Research Centre AB

Curated by ChEMBL


Assay Description
Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was determined in vitro


J Med Chem 34: 948-55 (1991)


BindingDB Entry DOI: 10.7270/Q2GT5NS9
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50209809
PNG
(4-(3-(dimethylamino)-1-(4-(3-(piperidin-1-yl)propo...)
Show SMILES CN(C)CCC(Oc1ccc(cc1)C#N)c1ccc(OCCCN2CCCCC2)cc1 |w:5.4|
Show InChI InChI=1S/C26H35N3O2/c1-28(2)19-15-26(31-25-11-7-22(21-27)8-12-25)23-9-13-24(14-10-23)30-20-6-18-29-16-4-3-5-17-29/h7-14,26H,3-6,15-20H2,1-2H3
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0.200n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity at human histamine H3 receptor


Bioorg Med Chem Lett 17: 3130-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.034
BindingDB Entry DOI: 10.7270/Q2H131QK
More data for this
Ligand-Target Pair
Hrh3 protein


(RAT)
BDBM22911
PNG
(2-(3H-imidazol-4-yl)ethylsulfanylmethanimidamide |...)
Show SMILES NC(=N)SCCc1cnc[nH]1
Show InChI InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)
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0.200n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by PDSP Ki Database




J Pharmacol Exp Ther 293: 771-8 (2000)


BindingDB Entry DOI: 10.7270/Q2348HX8
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50346209
PNG
(5-(3-cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azep...)
Show SMILES CNC(=O)c1cnc(Oc2ccc3CCN(CCc3c2)C2CCC2)cn1
Show InChI InChI=1S/C20H24N4O2/c1-21-20(25)18-12-23-19(13-22-18)26-17-6-5-14-7-9-24(16-3-2-4-16)10-8-15(14)11-17/h5-6,11-13,16H,2-4,7-10H2,1H3,(H,21,25)
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0.210n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells


Eur J Med Chem 44: 4413-25 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.007
BindingDB Entry DOI: 10.7270/Q28S4Q7C
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50256286
PNG
(CHEMBL4076199)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSCc3cc(CSC[C@H](NC1=O)C(O)=O)cc(CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N2)c3 |r|
Show InChI InChI=1S/C79H109N19O20S3/c1-41(2)23-53-68(107)91-56(30-49-32-83-40-85-49)71(110)88-52(18-19-64(80)102)67(106)92-57(31-65(103)104)72(111)89-54(24-42(3)4)69(108)97-62(78(117)118)39-121-36-48-26-46-25-47(27-48)35-120-38-61(75(114)90-53)96-66(105)51(13-9-10-21-84-79(81)82)87-70(109)55(28-45-14-16-50(101)17-15-45)93-76(115)63-20-22-98(63)77(116)58(29-44-11-7-6-8-12-44)94-73(112)59(33-99)95-74(113)60(37-119-34-46)86-43(5)100/h6-8,11-12,14-17,25-27,32,40-42,51-63,99,101H,9-10,13,18-24,28-31,33-39H2,1-5H3,(H2,80,102)(H,83,85)(H,86,100)(H,87,109)(H,88,110)(H,89,111)(H,90,114)(H,91,107)(H,92,106)(H,93,115)(H,94,112)(H,95,113)(H,96,105)(H,97,108)(H,103,104)(H,117,118)(H4,81,82,84)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63?/m0/s1
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0.210n/an/an/an/an/an/an/an/a



Bicycle Therapeutics Limited, Building 900, Babraham Research Campus , Cambridge CB22 3AT , U.K.

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins followed by substrate additio...


J Med Chem 61: 2823-2836 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01625
BindingDB Entry DOI: 10.7270/Q2862JW6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50256262
PNG
(CHEMBL4070056)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H]2CSCc3cc(CSC[C@H](NC1=O)C(=O)N[C@@H](C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(O)=O)cc(CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N2)c3)C(C)C |r|
Show InChI InChI=1S/C114H161N29O28S3/c1-10-62(4)94-107(166)136-85(101(160)124-63(5)108(167)141(9)53-91(151)140(8)52-90(150)139(7)51-89(149)126-75(22-16-39-122-113(117)118)95(154)128-77(111(170)171)23-17-40-123-114(119)120)59-173-56-70-43-69-44-71(45-70)57-174-60-86(103(162)137-93(61(2)3)106(165)131-79(47-67-27-33-73(147)34-28-67)98(157)132-82(49-68-29-35-74(148)36-30-68)109(168)142-41-18-24-87(142)104(163)130-80(50-92(152)153)99(158)138-94)135-96(155)76(21-14-15-38-121-112(115)116)127-97(156)78(46-66-25-31-72(146)32-26-66)129-105(164)88-37-42-143(88)110(169)81(48-65-19-12-11-13-20-65)133-100(159)83(54-144)134-102(161)84(58-172-55-69)125-64(6)145/h11-13,19-20,25-36,43-45,61-63,75-88,93-94,144,146-148H,10,14-18,21-24,37-42,46-60H2,1-9H3,(H,124,160)(H,125,145)(H,126,149)(H,127,156)(H,128,154)(H,129,164)(H,130,163)(H,131,165)(H,132,157)(H,133,159)(H,134,161)(H,135,155)(H,136,166)(H,137,162)(H,138,158)(H,152,153)(H,170,171)(H4,115,116,121)(H4,117,118,122)(H4,119,120,123)/t62-,63-,75+,76-,77+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88?,93-,94-/m0/s1
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0.25n/an/an/an/an/an/an/an/a



Bicycle Therapeutics Limited, Building 900, Babraham Research Campus , Cambridge CB22 3AT , U.K.

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins followed by substrate additio...


J Med Chem 61: 2823-2836 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01625
BindingDB Entry DOI: 10.7270/Q2862JW6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM82517
PNG
(2-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-...)
Show SMILES COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
Show InChI InChI=1S/C23H27N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-5,8-11H,6-7,12-17H2,1H3
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0.300n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by PDSP Ki Database




Neuron 11: 449-58 (1993)


Article DOI: 10.1016/0896-6273(93)90149-l
BindingDB Entry DOI: 10.7270/Q269723D
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM22911
PNG
(2-(3H-imidazol-4-yl)ethylsulfanylmethanimidamide |...)
Show SMILES NC(=N)SCCc1cnc[nH]1
Show InChI InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)
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0.300n/an/an/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by PDSP Ki Database




Mol Pharmacol 59: 420-6 (2001)


Article DOI: 10.1124/mol.59.3.420
BindingDB Entry DOI: 10.7270/Q26Q1VSR
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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0.330n/an/an/an/an/an/an/an/a



Astra Research Centre AB

Curated by ChEMBL


Assay Description
Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D2


J Med Chem 33: 1155-63 (1990)


BindingDB Entry DOI: 10.7270/Q24X58DR
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50256260
PNG
(CHEMBL4094403)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC[C@H](C)NC(=O)[C@H]2CSCc3cc(CSC[C@H](NC1=O)C(O)=O)cc(CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N2)c3 |r|
Show InChI InChI=1S/C76H105N19O19S3/c1-40(2)22-53-67(105)94-60(75(113)114)38-117-35-47-24-45-23-46(25-47)34-116-37-59(71(109)84-41(3)30-82-52(28-48-31-80-39-83-48)66(104)87-51(17-18-62(77)99)65(103)89-55(29-63(100)101)69(107)88-53)93-64(102)50(12-8-9-20-81-76(78)79)86-68(106)54(26-44-13-15-49(98)16-14-44)90-73(111)61-19-21-95(61)74(112)56(27-43-10-6-5-7-11-43)91-70(108)57(32-96)92-72(110)58(36-115-33-45)85-42(4)97/h5-7,10-11,13-16,23-25,31,39-41,50-61,82,96,98H,8-9,12,17-22,26-30,32-38H2,1-4H3,(H2,77,99)(H,80,83)(H,84,109)(H,85,97)(H,86,106)(H,87,104)(H,88,107)(H,89,103)(H,90,111)(H,91,108)(H,92,110)(H,93,102)(H,94,105)(H,100,101)(H,113,114)(H4,78,79,81)/t41-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,60-,61?/m0/s1
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0.360n/an/an/an/an/an/an/an/a



Bicycle Therapeutics Limited, Building 900, Babraham Research Campus , Cambridge CB22 3AT , U.K.

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins followed by substrate additio...


J Med Chem 61: 2823-2836 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01625
BindingDB Entry DOI: 10.7270/Q2862JW6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50256276
PNG
(CHEMBL4079260)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSCc3cc(CSC[C@H](NC1=O)C(O)=O)cc(CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)c3 |r|
Show InChI InChI=1S/C79H109N19O20S3/c1-41(2)23-53-68(107)91-56(30-49-32-83-40-85-49)71(110)88-52(19-20-64(80)102)67(106)92-57(31-65(103)104)72(111)89-54(24-42(3)4)69(108)97-62(78(117)118)39-121-36-48-26-46-25-47(27-48)35-120-38-61(75(114)90-53)96-66(105)51(13-9-21-84-79(81)82)87-70(109)55(28-45-15-17-50(101)18-16-45)93-76(115)63-14-10-22-98(63)77(116)58(29-44-11-7-6-8-12-44)94-73(112)59(33-99)95-74(113)60(37-119-34-46)86-43(5)100/h6-8,11-12,15-18,25-27,32,40-42,51-63,99,101H,9-10,13-14,19-24,28-31,33-39H2,1-5H3,(H2,80,102)(H,83,85)(H,86,100)(H,87,109)(H,88,110)(H,89,111)(H,90,114)(H,91,107)(H,92,106)(H,93,115)(H,94,112)(H,95,113)(H,96,105)(H,97,108)(H,103,104)(H,117,118)(H4,81,82,84)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
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0.390n/an/an/an/an/an/an/an/a



Bicycle Therapeutics Limited, Building 900, Babraham Research Campus , Cambridge CB22 3AT , U.K.

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins followed by substrate additio...


J Med Chem 61: 2823-2836 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01625
BindingDB Entry DOI: 10.7270/Q2862JW6
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM14774
PNG
(3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl...)
Show SMILES FC(F)Oc1ccc(cc1OCC1CC1)C(=O)Nc1c(Cl)cncc1Cl
Show InChI InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)
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0.398n/an/an/an/an/an/an/an/a



Vrije Universiteit Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay


J Med Chem 61: 3870-3888 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01670
BindingDB Entry DOI: 10.7270/Q2P84FF9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histamine H3 receptor


(Homo sapiens (Human))
BDBM22542
PNG
(4-(1H-imidazol-4-ylmethyl)piperidine | 4-(1H-imida...)
Show SMILES C(C1CCNCC1)c1cnc[nH]1
Show InChI InChI=1S/C9H15N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h6-8,10H,1-5H2,(H,11,12)
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0.400n/an/an/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by PDSP Ki Database




Mol Pharmacol 59: 420-6 (2001)


Article DOI: 10.1124/mol.59.3.420
BindingDB Entry DOI: 10.7270/Q26Q1VSR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50371662
PNG
(CHEMBL269974)
Show SMILES Cc1ccc(cc1)-c1nc(Cc2ccccc2)nc2CCNCCc12
Show InChI InChI=1S/C22H23N3/c1-16-7-9-18(10-8-16)22-19-11-13-23-14-12-20(19)24-21(25-22)15-17-5-3-2-4-6-17/h2-10,23H,11-15H2,1H3
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0.400n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in mouse NIH3T3 cells


Bioorg Med Chem Lett 18: 2103-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.090
BindingDB Entry DOI: 10.7270/Q2571CW5
More data for this
Ligand-Target Pair
Hrh3 protein


(RAT)
BDBM22541
PNG
(Clobenpropit | N''-[(4-chlorophenyl)methyl]{[3-(1H...)
Show SMILES NC(SCCCc1cnc[nH]1)=NCc1ccc(Cl)cc1 |w:11.12|
Show InChI InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)
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0.400n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by PDSP Ki Database




J Pharmacol Exp Ther 293: 771-8 (2000)


BindingDB Entry DOI: 10.7270/Q2348HX8
More data for this
Ligand-Target Pair
Plasma kallikrein


(Rattus norvegicus)
BDBM50256284
PNG
(CHEMBL4075544)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(CSC[C@H](NC1=O)C(=O)N[C@@H](C)C(O)=O)cc(CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N2)c3 |r|
Show InChI InChI=1S/C97H124N22O23S3/c1-47(2)28-64-83(127)114-71(88(132)105-50(5)97(141)142)44-143-41-52-29-53-31-54(30-52)43-145-46-73(96(140)119-27-15-24-76(119)92(136)109-65(32-55-38-101-61-19-10-7-16-58(55)61)84(128)107-69(37-79(123)124)82(126)104-49(4)94(138)117-25-13-22-74(117)90(134)108-64)115-86(130)66(33-56-39-102-62-20-11-8-17-59(56)62)110-91(135)75-23-14-26-118(75)95(139)70(36-78(100)122)112-85(129)67(34-57-40-103-63-21-12-9-18-60(57)63)111-93(137)80(51(6)120)116-87(131)68(35-77(99)121)106-89(133)72(45-144-42-53)113-81(125)48(3)98/h7-12,16-21,29-31,38-40,47-51,64-76,80,101-103,120H,13-15,22-28,32-37,41-46,98H2,1-6H3,(H2,99,121)(H2,100,122)(H,104,126)(H,105,132)(H,106,133)(H,107,128)(H,108,134)(H,109,136)(H,110,135)(H,111,137)(H,112,129)(H,113,125)(H,114,127)(H,115,130)(H,116,131)(H,123,124)(H,141,142)/t48-,49-,50-,51+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,80-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Bicycle Therapeutics Limited, Building 900, Babraham Research Campus , Cambridge CB22 3AT , U.K.

Curated by ChEMBL


Assay Description
Inhibition of recombinant Sprague-Dawley rat plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins foll...


J Med Chem 61: 2823-2836 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01625
BindingDB Entry DOI: 10.7270/Q2862JW6
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50159110
PNG
(1-(3-(4-(piperidin-1-ylmethyl)phenoxy)propyl)piper...)
Show SMILES C(COc1ccc(CN2CCCCC2)cc1)CN1CCCCC1
Show InChI InChI=1S/C20H32N2O/c1-3-12-21(13-4-1)16-7-17-23-20-10-8-19(9-11-20)18-22-14-5-2-6-15-22/h8-11H,1-7,12-18H2
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0.400n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells


Bioorg Med Chem Lett 16: 897-900 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.003
BindingDB Entry DOI: 10.7270/Q2H131M7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50007524
PNG
((R) 3-Bromo-N-[1-(4-fluoro-benzyl)-pyrrolidin-2-yl...)
Show SMILES COc1ccc(Br)c(O)c1C(=O)NC[C@H]1CCCN1Cc1ccc(F)cc1
Show InChI InChI=1S/C20H22BrFN2O3/c1-27-17-9-8-16(21)19(25)18(17)20(26)23-11-15-3-2-10-24(15)12-13-4-6-14(22)7-5-13/h4-9,15,25H,2-3,10-12H2,1H3,(H,23,26)/t15-/m1/s1
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0.430n/an/an/an/an/an/an/an/a



Astra Research Centre AB

Curated by ChEMBL


Assay Description
Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was determined in vitro


J Med Chem 34: 948-55 (1991)


BindingDB Entry DOI: 10.7270/Q2GT5NS9
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50256288
PNG
(CHEMBL4085408)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N4CCC[C@H]4C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)cc(CSC[C@H](NC1=O)C(=O)N[C@@H](C)C(O)=O)c3)C(C)C |r|
Show InChI InChI=1S/C99H132N22O24S3/c1-7-52(4)81-95(141)117-72(89(135)106-54(6)98(144)145)48-146-45-59-35-60-37-61(36-59)47-148-50-74(91(137)118-80(51(2)3)94(140)112-66(39-57-24-28-62(122)29-25-57)85(131)113-71(41-58-26-30-63(123)31-27-58)97(143)121-34-16-23-76(121)93(139)111-69(44-79(126)127)88(134)119-81)116-83(129)64(21-14-32-105-99(103)104)107-84(130)65(38-55-17-10-8-11-18-55)110-92(138)75-22-15-33-120(75)96(142)70(40-56-19-12-9-13-20-56)114-87(133)68(43-78(102)125)108-86(132)67(42-77(101)124)109-90(136)73(49-147-46-60)115-82(128)53(5)100/h8-13,17-20,24-31,35-37,51-54,64-76,80-81,122-123H,7,14-16,21-23,32-34,38-50,100H2,1-6H3,(H2,101,124)(H2,102,125)(H,106,135)(H,107,130)(H,108,132)(H,109,136)(H,110,138)(H,111,139)(H,112,140)(H,113,131)(H,114,133)(H,115,128)(H,116,129)(H,117,141)(H,118,137)(H,119,134)(H,126,127)(H,144,145)(H4,103,104,105)/t52-,53-,54-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,80-,81-/m0/s1
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0.440n/an/an/an/an/an/an/an/a



Bicycle Therapeutics Limited, Building 900, Babraham Research Campus , Cambridge CB22 3AT , U.K.

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins followed by substrate additio...


J Med Chem 61: 2823-2836 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01625
BindingDB Entry DOI: 10.7270/Q2862JW6
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50410342
PNG
(CHEMBL195408)
Show SMILES C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)C#N
Show InChI InChI=1S/C16H18N2O/c1-12-3-2-7-18(12)8-6-15-10-14-9-13(11-17)4-5-16(14)19-15/h4-5,9-10,12H,2-3,6-8H2,1H3/t12-/m1/s1
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0.447n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Mean binding affinity for human H3 receptor


J Med Chem 48: 2229-38 (2005)


Article DOI: 10.1021/jm049212n
BindingDB Entry DOI: 10.7270/Q2GB258T
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50139391
PNG
((R)-4-(2-(2-(2-methylpyrrolidin-1-yl)ethyl)benzofu...)
Show SMILES C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)-c1ccc(cc1)C#N |r|
Show InChI InChI=1S/C22H22N2O/c1-16-3-2-11-24(16)12-10-21-14-20-13-19(8-9-22(20)25-21)18-6-4-17(15-23)5-7-18/h4-9,13-14,16H,2-3,10-12H2,1H3/t16-/m1/s1
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0.450n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells


Eur J Med Chem 44: 4413-25 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.007
BindingDB Entry DOI: 10.7270/Q28S4Q7C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Rattus norvegicus (rat))
BDBM21392
PNG
(3-(2-aminoethyl)-1H-indole-5-carboxamide | 5-CT | ...)
Show SMILES NCCc1c[nH]c2ccc(cc12)C(N)=O
Show InChI InChI=1S/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)
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0.450n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by PDSP Ki Database




Neuron 11: 449-58 (1993)


Article DOI: 10.1016/0896-6273(93)90149-l
BindingDB Entry DOI: 10.7270/Q269723D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hrh3 protein


(RAT)
BDBM22541
PNG
(Clobenpropit | N''-[(4-chlorophenyl)methyl]{[3-(1H...)
Show SMILES NC(SCCCc1cnc[nH]1)=NCc1ccc(Cl)cc1 |w:11.12|
Show InChI InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)
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0.5n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by PDSP Ki Database




J Pharmacol Exp Ther 293: 771-8 (2000)


BindingDB Entry DOI: 10.7270/Q2348HX8
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM22530
PNG
(N(alpha)-Methylhistamine | N-alpha-methylhistamine...)
Show SMILES CNCCc1cnc[nH]1
Show InChI InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)
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0.5n/an/an/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by PDSP Ki Database




Mol Pharmacol 59: 420-6 (2001)


Article DOI: 10.1124/mol.59.3.420
BindingDB Entry DOI: 10.7270/Q26Q1VSR
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50177731
PNG
(CHEMBL204872 | dimethyl-{2-[4-(3-piperidin-1-yl-pr...)
Show SMILES CN(C)CCc1ccc(OCCCN2CCCCC2)cc1
Show InChI InChI=1S/C18H30N2O/c1-19(2)15-11-17-7-9-18(10-8-17)21-16-6-14-20-12-4-3-5-13-20/h7-10H,3-6,11-16H2,1-2H3
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0.5n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells


Bioorg Med Chem Lett 16: 897-900 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.003
BindingDB Entry DOI: 10.7270/Q2H131M7
More data for this
Ligand-Target Pair
Hrh3 protein


(RAT)
BDBM22542
PNG
(4-(1H-imidazol-4-ylmethyl)piperidine | 4-(1H-imida...)
Show SMILES C(C1CCNCC1)c1cnc[nH]1
Show InChI InChI=1S/C9H15N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h6-8,10H,1-5H2,(H,11,12)
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0.5n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by PDSP Ki Database




J Pharmacol Exp Ther 293: 771-8 (2000)


BindingDB Entry DOI: 10.7270/Q2348HX8
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50270877
PNG
((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...)
Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1 |r,t:5|
Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1
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<0.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BCL2 (unknown origin) by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00242
BindingDB Entry DOI: 10.7270/Q2KD22HB
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50028059
PNG
(CHEMBL3338866)
Show SMILES COc1ccc(CNC(=O)c2cc(cnc2-c2ccccn2)-c2cncc(Cl)c2)nc1OC
Show InChI InChI=1S/C24H20ClN5O3/c1-32-21-7-6-18(30-24(21)33-2)14-29-23(31)19-10-16(15-9-17(25)13-26-11-15)12-28-22(19)20-5-3-4-8-27-20/h3-13H,14H2,1-2H3,(H,29,31)
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0.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-((3H)-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2 rec...


J Med Chem 58: 5620-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00742
BindingDB Entry DOI: 10.7270/Q2QR4ZWG
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50200636
PNG
(1-(4-(4-(piperidin-1-ylmethyl)phenyl)but-3-ynyl)pi...)
Show SMILES C(CN1CCCCC1)C#Cc1ccc(CN2CCCCC2)cc1
Show InChI InChI=1S/C21H30N2/c1-4-14-22(15-5-1)16-8-3-9-20-10-12-21(13-11-20)19-23-17-6-2-7-18-23/h10-13H,1-2,4-8,14-19H2
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0.513n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells


Eur J Med Chem 44: 4098-106 (2009)


Article DOI: 10.1016/j.ejmech.2009.04.049
BindingDB Entry DOI: 10.7270/Q2VH5Q3G
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50007534
PNG
(3-Bromo-N-((S)-1-ethyl-pyrrolidin-2-ylmethyl)-2-hy...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(Br)ccc1OC
Show InChI InChI=1S/C15H21BrN2O3/c1-3-18-8-4-5-10(18)9-17-15(20)13-12(21-2)7-6-11(16)14(13)19/h6-7,10,19H,3-5,8-9H2,1-2H3,(H,17,20)/t10-/m0/s1
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0.550n/an/an/an/an/an/an/an/a



Astra Research Centre AB

Curated by ChEMBL


Assay Description
Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D2


J Med Chem 33: 1155-63 (1990)


BindingDB Entry DOI: 10.7270/Q24X58DR
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50007534
PNG
(3-Bromo-N-((S)-1-ethyl-pyrrolidin-2-ylmethyl)-2-hy...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(Br)ccc1OC
Show InChI InChI=1S/C15H21BrN2O3/c1-3-18-8-4-5-10(18)9-17-15(20)13-12(21-2)7-6-11(16)14(13)19/h6-7,10,19H,3-5,8-9H2,1-2H3,(H,17,20)/t10-/m0/s1
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0.550n/an/an/an/an/an/an/an/a



Astra Research Centre AB

Curated by ChEMBL


Assay Description
Inhibition of [3H]raclopride binding to rat striatal dopamine receptor D2


J Med Chem 34: 948-55 (1991)


BindingDB Entry DOI: 10.7270/Q2GT5NS9
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50414797
PNG
(CHEMBL582977)
Show SMILES NC(=O)C1CCN(Cc2cccc(c2)C#CCCN2CCCCC2)CC1
Show InChI InChI=1S/C22H31N3O/c23-22(26)21-10-15-25(16-11-21)18-20-9-6-8-19(17-20)7-2-5-14-24-12-3-1-4-13-24/h6,8-9,17,21H,1,3-5,10-16,18H2,(H2,23,26)
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0.550n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells


Eur J Med Chem 44: 4098-106 (2009)


Article DOI: 10.1016/j.ejmech.2009.04.049
BindingDB Entry DOI: 10.7270/Q2VH5Q3G
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50205280
PNG
(2,6-diphenyl-8-isobutyl-1-deazapurine | CHEMBL2214...)
Show SMILES CC(C)Cc1nc2c(cc(nc2[nH]1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C22H21N3/c1-15(2)13-20-24-21-18(16-9-5-3-6-10-16)14-19(23-22(21)25-20)17-11-7-4-8-12-17/h3-12,14-15H,13H2,1-2H3,(H,23,24,25)
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0.550n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells


J Med Chem 50: 828-34 (2007)


Article DOI: 10.1021/jm0607956
BindingDB Entry DOI: 10.7270/Q2VX0G65
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50159110
PNG
(1-(3-(4-(piperidin-1-ylmethyl)phenoxy)propyl)piper...)
Show SMILES C(COc1ccc(CN2CCCCC2)cc1)CN1CCCCC1
Show InChI InChI=1S/C20H32N2O/c1-3-12-21(13-4-1)16-7-17-23-20-10-8-19(9-11-20)18-22-14-5-2-6-15-22/h8-11H,1-7,12-18H2
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0.560n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development, LLC

Curated by PDSP Ki Database




Br J Pharmacol 143: 649-61 (2004)


Article DOI: 10.1038/sj.bjp.0705964
BindingDB Entry DOI: 10.7270/Q2319TF2
More data for this
Ligand-Target Pair
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